methyl 2-chloropyridine-3-carboxylate

• ChemBase ID: 63380
• Molecular Formular: C7H6ClNO2
• Molecular Mass: 171.58104
• Monoisotopic Mass: 171.00870612
• SMILES: c1(c(nccc1)Cl)C(=O)OC
• Canonical SMILES: COC(=O)c1cccnc1Cl
• InChI: InChI=1S/C7H6ClNO2/c1-11-7(10)5-3-2-4-9-6(5)8/h2-4H,1H3
• InChIKey: MYGAJZBZLONIBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-chloropyridine-3-carboxylate
• IUPAC Traditional name: methyl 2-chloropyridine-3-carboxylate
• Synonyms: Methyl 2-chloronicotinate; Methyl 2-chloropyridine-3-carboxylate; Methyl 2-chloronicotinate 98%; 2-Chloro-3-pyridinecarboxylic acid methyl ester; 2-Chloro-nicotinic acid methyl ester; Methyl 2-chloropyridine-3-carboxylate; 2-氯-3-吡啶甲酸甲酯; 2-氯烟酸甲酯; 2-氯吡啶-3-甲酸甲酯

Database IDs

• CAS Number: 40134-18-7
• EC Number: 254-805-9
• MDL Number: MFCD01318629
• PubChem SID: 162029119; 24885221
• PubChem CID: 819931

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5832716
• LogD (pH = 7.4): 1.5832722
• Log P: 1.5832722
• Molar Refractivity: 41.7925 cm^3
• Polarizability: 15.87497 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 150 °C/1 mmHg; 150°C/1mm
• Flash Point: >110 °C; >110°C; >230 °F
• Density: 1.314; 1.314 g/mL at 25 °C
• Refractive Index: 1.537; n20/D 1.537
• Hydrophobicity(logP): 1.069

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36
• Safety Statements: 26
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: >95%; 95%; 95+%; 97%
• Empirical Formula (Hill Notation): C7H6ClNO2

DETAILS

Sigma Aldrich - 674559

Packaging
5 g in glass bottle